ACCESSION: MSBNK-Eawag-EA282604
RECORD_TITLE: Ketamine; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2826

CH$NAME: Ketamine
CH$NAME: 2-(2-chlorophenyl)-2-(methylamino)-1-cyclohexanone
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₆ClNO
CH$EXACT_MASS: 237.0920
CH$SMILES: CNC1(CCCCC1=O)C2=CC=CC=C2Cl
CH$IUPAC: InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3
CH$LINK: CAS 6740-88-1
CH$LINK: KEGG C07525
CH$LINK: PUBCHEM CID:3821
CH$LINK: INCHIKEY YQEZLKZALYSWHR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3689
CH$LINK: COMPTOX DTXSID8023187

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 238.0997
MS$FOCUSED_ION: PRECURSOR_M/Z 238.0993
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-0940000000-59871faec16835eb1b3a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0543 C5H7+ 1 67.0542 0.5
  125.0153 C7H6Cl+ 1 125.0153 0.05
  138.9945 C7H4ClO+ 1 138.9945 0.08
  141.0101 C7H6ClO+ 1 141.0102 -0.35
  143.0859 C11H11+ 1 143.0855 2.54
  144.0932 C11H12+ 1 144.0934 -1.12
  149.0152 C9H6Cl+ 1 149.0153 -0.16
  151.0309 C9H8Cl+ 1 151.0309 -0.16
  152.026 C8H7ClN+ 2 152.0262 -1.07
  153.0699 C12H9+ 1 153.0699 0.28
  154.0778 C12H10+ 1 154.0777 0.44
  156.0927 C12H12+ 1 156.0934 -4.3
  163.0309 C10H8Cl+ 1 163.0309 -0.09
  165.01 C9H6ClO+ 1 165.0102 -1.27
  165.0464 C10H10Cl+ 1 165.0466 -0.94
  179.0622 C11H12Cl+ 1 179.0622 -0.08
  185.1206 C13H15N+ 1 185.1199 3.78
  189.0465 C12H10Cl+ 1 189.0466 -0.5
  191.0616 C12H12Cl+ 1 191.0622 -3.27
  207.057 C12H12ClO+ 1 207.0571 -0.48
  220.0886 C13H15ClN+ 1 220.0888 -0.56
  238.0997 C13H17ClNO+ 1 238.0993 1.77
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  67.0543 290857.8 76
  125.0153 3800715.7 999
  138.9945 38824.8 10
  141.0101 117969.7 31
  143.0859 28085.5 7
  144.0932 26066.5 6
  149.0152 25821.2 6
  151.0309 200374.8 52
  152.026 287979.7 75
  153.0699 62082.3 16
  154.0778 88384.6 23
  156.0927 19296.6 5
  163.0309 743459.8 195
  165.01 172785.7 45
  165.0464 140939.1 37
  179.0622 2847347 748
  185.1206 43625.9 11
  189.0465 524788.1 137
  191.0616 37366.3 9
  207.057 1697809.9 446
  220.0886 1984936 521
  238.0997 718959.9 188
//